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	hartrees
Energy at 0K	-206.086567
Energy at 298.15K
HF Energy	-205.615393
Nuclear repulsion energy	101.389319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3124	3058
2	A'	3029	2965
3	A'	2255	2207
4	A'	1573	1540
5	A'	1506	1474
6	A'	1339	1311
7	A'	1167	1143
8	A'	795	778
9	A'	564	552
10	A'	192	188
11	A"	3088	3023
12	A"	1582	1549
13	A"	1156	1132
14	A"	497	487
15	A"	68	66

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	1.160	0.000
N2	0.000	0.593	0.000
C3	-0.545	-0.504	0.000
O4	-1.252	-1.503	0.000
H5	1.278	2.252	0.000
H6	1.915	0.842	0.896
H7	1.915	0.842	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4759	2.5315	3.7318	1.0950	1.0990	1.0990
N2	1.4759		1.2252	2.4416	2.0933	2.1285	2.1285
C3	2.5315	1.2252		1.2237	3.3037	2.9438	2.9438
O4	3.7318	2.4416	1.2237		4.5270	4.0409	4.0409
H5	1.0950	2.0933	3.3037	4.5270		1.7872	1.7872
H6	1.0990	2.1285	2.9438	4.0409	1.7872		1.7916
H7	1.0990	2.1285	2.9438	4.0409	1.7872	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.000	N2	C1	H5	108.107
N2	C1	H6	110.660	N2	C1	H7	110.660
N2	C3	O4	171.177	H5	C1	H6	109.091
H5	C1	H7	109.091	H6	C1	H7	109.195

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP4=FULL/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: MP4=FULL/3-21G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)